Materials Data on Tl3BiCl6 by Materials Project

Abstract

Tl3BiCl6 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Tl–Cl bond lengths are 3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.17–3.88 Å. Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. All Bi–Cl bond lengths are 2.73 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Tl1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four equivalent Tl1+ and one Bi3+ atom.